title: Quantum reaction dynamics of the C(1D)+H2(D2)→CH(D)+H(D) on a new potential energy surface.
abstract: The gas-phase reaction dynamics for the C((1)D) + H2(D2) → CH(D) + H(D) is investigated on a new ab initio potential energy surface (PES). The initial state-specified integral cross section and rate constant are obtained using the Chebyshev real wave packet method; the low-lying vibrational energy levels are also calculated on this new PES using Lanczos algorithm. The vibrational energy levels agree well with the experimental data and are superior to Bussery-Honvault-Honvault-Launay [B. Bussery-Honvault, P. Honvault, and J.-M. Launay, J. Chem. Phys. 115, 10701 (2001)] surfaces' results. The reaction probabilities display oscillatory structure due to the numerous long-lived resonances supported by the deep potential well. The rate constants show nearly temperature independence at the range of 100 K-350 K.
authors.affiliation: School of Physics, Shandong University, Jinan 250100, China.
authors.forename: Zhaopeng
authors.initials: Z
authors.lastname: Sun
authors.forename: Chunfang
authors.initials: C
authors.lastname: Zhang
authors.forename: Shiying
authors.initials: S
authors.lastname: Lin
authors.forename: Yujun
authors.initials: Y
authors.lastname: Zheng
authors.forename: Qingtian
authors.initials: Q
authors.lastname: Meng
authors.forename: Wensheng
authors.initials: W
authors.lastname: Bian